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Hi all,</div>
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I am doing phonon calculation from PBE. When I did the same calculation for same structure using LDA,(for Raman), I did not get error.</div>
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I am using same structure as in LDA and vc-relaxed using PBE functional before ph.x calculation. I ran into following error. Can you please tell me how may I fix this issue?</div>
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Phonon calculations</div>
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&inputph</div>
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tr2_ph=1.0d-18,</div>
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prefix='scf',</div>
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trans=.true.,</div>
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epsil=.true.</div>
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outdir='./',</div>
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fildyn='HfTe.dynG',</div>
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alpha_mix=0.2,</div>
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nmix_ph=8</div>
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max_seconds=169200,</div>
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/</div>
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0 0 0</div>
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Output:</div>
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...</div>
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Mode symmetry, D_2h (mmm) point group:</div>
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Electric field:</div>
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Dielectric constant</div>
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Born effective charges as d Force / d E</div>
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Atomic displacements:</div>
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There are 36 irreducible representations</div>
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Representation 1 1 modes - To be done</div>
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Representation 2 1 modes - To be done</div>
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Representation 3 1 modes - To be done</div>
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Representation 4 1 modes - To be done</div>
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Representation 5 1 modes - To be done</div>
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Representation 6 1 modes - To be done</div>
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Representation 7 1 modes - To be done</div>
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Representation 8 1 modes - To be done</div>
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Representation 9 1 modes - To be done</div>
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Representation 10 1 modes - To be done</div>
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Representation 11 1 modes - To be done</div>
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Representation 12 1 modes - To be done</div>
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Representation 13 1 modes - To be done</div>
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Representation 14 1 modes - To be done</div>
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Representation 15 1 modes - To be done</div>
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Representation 16 1 modes - To be done</div>
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Representation 17 1 modes - To be done</div>
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Representation 18 1 modes - To be done</div>
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Representation 19 1 modes - To be done</div>
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Representation 20 1 modes - To be done</div>
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Representation 21 1 modes - To be done</div>
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Representation 22 1 modes - To be done</div>
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Representation 23 1 modes - To be done</div>
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Representation 24 1 modes - To be done</div>
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Representation 25 1 modes - To be done</div>
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Representation 26 1 modes - To be done</div>
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Representation 27 1 modes - To be done</div>
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Representation 28 1 modes - To be done</div>
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Representation 29 1 modes - To be done</div>
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Representation 30 1 modes - To be done</div>
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Representation 31 1 modes - To be done</div>
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Representation 32 1 modes - To be done</div>
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Representation 33 1 modes - To be done</div>
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Representation 34 1 modes - To be done</div>
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Representation 35 1 modes - To be done</div>
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Representation 36 1 modes - To be done</div>
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Alpha used in Ewald sum = 2.7000</div>
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Calculating the D2 contribution to the dynamical matrix.</div>
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D2 energy = -0.36446252 Ry</div>
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Done.</div>
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negative rho (up, down): 4.149E+01 0.000E+00</div>
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PHONON : 1.84s CPU 3.45s WALL</div>
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Electric Fields Calculation</div>
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ik 1 ibnd 0 linter: root not converged 1.369E-09</div>
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ik 1 ibnd 0 linter: root not converged 3.584E-09</div>
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ik 1 ibnd 0 linter: root not converged 5.585E-08</div>
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ik 2 ibnd 0 linter: root not converged 6.622E-06</div>
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ik 2 ibnd 0 linter: root not converged 5.995E-07</div>
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ik 2 ibnd 0 linter: root not converged 1.544E-09</div>
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kpoint 1 sternheimer_kernel: root not converged, thresh < 1.939E-01</div>
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kpoint 1 sternheimer_kernel: root not converged, thresh < 2.220E+05</div>
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kpoint 1 sternheimer_kernel: root not converged, thresh < 1.632E+04</div>
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kpoint 2 sternheimer_kernel: root not converged, thresh < 2.342E-02</div>
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kpoint 2 sternheimer_kernel: root not converged, thresh < 2.292E-02</div>
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kpoint 2 sternheimer_kernel: root not converged, thresh < 4.784E-02</div>
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iter # 1 total cpu time : 329.7 secs av.it.: 84.4</div>
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thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.061E+08</div>
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kpoint 1 sternheimer_kernel: root not converged, thresh < 1.693E+01</div>
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kpoint 1 sternheimer_kernel: root not converged, thresh < 8.705E-02</div>
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kpoint 1 sternheimer_kernel: root not converged, thresh < 3.895E-02</div>
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kpoint 2 sternheimer_kernel: root not converged, thresh < 4.464E+00</div>
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kpoint 2 sternheimer_kernel: root not converged, thresh < 1.810E-02</div>
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kpoint 2 sternheimer_kernel: root not converged, thresh < 5.679E-02</div>
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iter # 2 total cpu time : 521.5 secs av.it.: 131.6</div>
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thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 9.782E+11</div>
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kpoint 1 sternheimer_kernel: root not converged, thresh < 1.080E-02</div>
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kpoint 1 sternheimer_kernel: root not converged, thresh < 3.289E-01</div>
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kpoint 1 sternheimer_kernel: root not converged, thresh < 7.416E-02</div>
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kpoint 2 sternheimer_kernel: root not converged, thresh < 2.257E+00</div>
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kpoint 2 sternheimer_kernel: root not converged, thresh < 1.317E+00</div>
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kpoint 2 sternheimer_kernel: root not converged, thresh < 6.859E-01</div>
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Thanks</div>
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Best</div>
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Rijan</div>
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LANL</div>
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